5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate

C19H19N2O3S2- — CID 6975808

IUPAC5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCc1csc(NC(=O)CC(C)(C)CC(=O)[O-])c1-c1nc2ccccc2s1
InChIInChI=1S/C19H20N2O3S2/c1-11-10-25-17(21-14(22)8-19(2,3)9-15(23)24)16(11)18-20-12-6-4-5-7-13(12)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyJHSPTQXTMXKZSL-UHFFFAOYSA-M
MW387.51 g/mol
LogP3.83
Rot. Bonds6

About 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate

5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate (PubChem CID 6975808) has the molecular formula C19H19N2O3S2- and a molecular weight of 387.51 g/mol. Its IUPAC name is 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate.

Molecular Properties

Compound Name5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
PubChem CID6975808
Molecular FormulaC19H19N2O3S2-
Molecular Weight387.51 g/mol
Exact Mass387.08
IUPAC Name5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate
SMILESCc1csc(NC(=O)CC(C)(C)CC(=O)[O-])c1-c1nc2ccccc2s1
InChIInChI=1S/C19H20N2O3S2/c1-11-10-25-17(21-14(22)8-19(2,3)9-15(23)24)16(11)18-20-12-6-4-5-7-13(12)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,22)(H,23,24)/p-1
InChIKeyJHSPTQXTMXKZSL-UHFFFAOYSA-M
XLogP3.83
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate with MolForge

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-nitrobenzenesulfonamide
CID 45267962
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
N-(1,3-benzothiazol-2-yl)-3,3-dimethylbutanamide
CID 710830
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-2-phenylsulfanylacetamide
CID 16874537
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-4-[3,5-bis(trifluoromethyl)phenyl]benzenesulfonamide
CID 45273119
N-[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]-3-(4-chlorophenyl)benzenesulfonamide
CID 45269720
(3R)-3-(1,3-benzothiazol-2-ylmethyl)-3-methylpentanoate
CID 7129228
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3,3-dimethylbutanamide
CID 136948201
N-[3-(1,3-benzothiazol-2-yl)-4,5-dimethylthiophen-2-yl]-3-(4-chlorophenyl)sulfonylpropanamide
CID 18580121
N-(1,3-benzothiazol-2-yl)-2-(tert-butylamino)acetamide
CID 47840976
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxy-5-methylphenyl]-2,2-dimethylpropanamide
CID 135477376
N-[3-(1,3-benzothiazol-2-yl)thiophen-2-yl]-2-thiophen-2-ylacetamide
CID 41340366

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The IUPAC name of 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate (CID 6975808) is 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate.
What is the SMILES notation for 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The canonical SMILES for 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate is Cc1csc(NC(=O)CC(C)(C)CC(=O)[O-])c1-c1nc2ccccc2s1.
What is the InChIKey of 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate?
The InChIKey is JHSPTQXTMXKZSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H20N2O3S2/c1-11-10-25-17(21-14(22)8-19(2,3)9-15(23)24)16(11)18-20-12-6-4-5-7-13(12)26-18/h4-7,10H,8-9H2,1-3H3,(H,21,22)(H,23,24)/p-1.
What are the key properties of 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate?
5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate has a molecular weight of 387.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]amino]-3,3-dimethyl-5-oxopentanoate is sourced from PubChem (CID 6975808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).